Effect of Endfunctionality of Reactive Polymers on the Reaction Kinetics at Immiscible Polymer Interfaces: A Monte Carlo Study

Abstract

Reactions at the interface of two immiscible polymers containing different reactive groups at either one end or both ends are studied with Monte Carlo (MC) simulations. The MC simulation shows that the copolymer concentration at the interface is shown to dramatically increase during the early stage of reaction and then levels off at a constant value. The effect of endfunctionality, i. e., the effect of the number of endfunctional groups, is also investigated. While the saturation value of interfacial coverage is proportional to the initial reactive polymer density for the case of mono-endfunctional polymer, the simulation results with di-endfunctional polymers show that the saturation copolymer coverage is not exactly proportional to the initial reactive polymer density in the case of high concentrations of the initial reactive polymer. This is believed to be caused by the change of conformation of block copolymers formed at the interface due to reaction: the fraction of loop conformation decreases while the tail fraction increases with a large amount of initial reactive di-endfunctional polymer. Also, the experimentally determined time-dependent interfacial fracture toughness, which is, in turn, related to the copolymer coverage at the interface, is in good qualitative agreement with the simulation results.